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MMsINC code: MMs01647296

Type: Neutral
Formula: C₁₆H₁₉N₅O₄S

SMILES:

S(=O)(=O)(N)c1cc(C(=O)N2CCN(CC2)c2ncccn2)c(OC)cc1

InChI:

InChI=1/C16H19N5O4S/c1-25-14-4-3-12(26(17,23)24)11-13(14)15(22)20-7-9-21(10-8-20)16-18-5-2-6-19-16/h2-6,11H,7-10H2,1H3,(H2,17,23,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=99.4686 kcal/mol

Physical Properties
Molecular Weight: 377.425 g/mol	logS: -3.0772	SlogP: 0.095	Reactive groups: 0

Topological Properties
Globularity: 0.124259	Sterimol/B1: 2.45984	Sterimol/B2: 2.73736	Sterimol/B3: 5.44366
Sterimol/B4: 9.17596	Sterimol/L: 16.0187

Surface and Volume Properties
Accessible surface: 605.707	Positive charged surface: 440.974	Negative charged surface: 164.733	Volume: 326.375
Hydrophobic surface: 409.072	Hydrophilic surface: 196.635

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 6	Acid groups: 0	Basic groups: 0
Chiral centers: 0

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules

MMs01647297
ENAMINE-ZINC05938265